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- ChemComp-C7L: (3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: C7L
NameName: (3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

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Chemical information

Composition
Formula: C30H43N3O9S / Number of atoms: 86 / Formula weight: 621.742 / Formal charge: 0
Others

5ah9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C7L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AH9
History
Create componentFeb 5, 2015
Initial releaseMay 6, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2C3C(OCCOC)COC3OC2)Cc4ccccc4
CACTVS 3.385COCCO[CH]1CO[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(N)cc4)[CH]12
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)OCCOC)O)S(=O)(=O)c4ccc(cc4)N

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SMILES CANONICAL

CACTVS 3.385COCCO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(N)cc4)[C@H]12
OpenEye OEToolkits 1.7.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)OCCOC)O)S(=O)(=O)c4ccc(cc4)N

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InChI

InChI 1.03InChI=1S/C30H43N3O9S/c1-20(2)16-33(43(36,37)23-11-9-22(31)10-12-23)17-25(34)24(15-21-7-5-4-6-8-21)32-30(35)42-27-19-41-29-28(27)26(18-40-29)39-14-13-38-3/h4-12,20,24-29,34H,13-19,31H2,1-3H3,(H,32,35)/t24-,25+,26-,27-,28-,29+/m0/s1

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InChIKey

InChI 1.03HVEXFKWATSITDD-IAGKRMBSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
OpenEye OEToolkits 1.7.6[(3R,3aS,4R,6aR)-3-(2-methoxyethoxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5ah9:
Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II)

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